1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C12H19BN2O2 — CID 59327133

IUPAC1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C
InChIInChI=1S/C12H19BN2O2/c1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10/h7-8,10H,5-6H2,1-4H3
InChIKeyNLWYVKHISUTBMY-UHFFFAOYSA-N
MW234.11 g/mol
LogP1.52
Rot. Bonds2

About 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 59327133) has the molecular formula C12H19BN2O2 and a molecular weight of 234.11 g/mol. Its IUPAC name is 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID59327133
Molecular FormulaC12H19BN2O2
Molecular Weight234.11 g/mol
Exact Mass234.15
IUPAC Name1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C
InChIInChI=1S/C12H19BN2O2/c1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10/h7-8,10H,5-6H2,1-4H3
InChIKeyNLWYVKHISUTBMY-UHFFFAOYSA-N
XLogP1.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 59327133) is 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C.
What is the InChIKey of 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is NLWYVKHISUTBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O2/c1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 234.11 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 59327133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).